GENERAL INFO

Title: 000120947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1232.87526744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4766 7.0702 2.0282 7.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0083 -92.2440 -85.7519 3.6618 2.0862 -1.8113

JOB |

Energies

Energy Value Units
SCF Done: -1232.87524520 Eh
Zero-point correction 0.172785 Eh
Thermal correction to Energy 0.186886 Eh
Thermal correction to Enthalpy 0.187830 Eh
Thermal correction to Gibbs Free Energy 0.130030 Eh
Sum of electronic and zero-point Energies -1232.702460 Eh
Sum of electronic and thermal Energies -1232.688359 Eh
Sum of electronic and thermal Enthalpies -1232.687415 Eh
Sum of electronic and thermal Free Energies -1232.745215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6811 6.8793 2.0459 7.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4156 -95.4907 -85.8886 8.3386 -2.5176 -1.1000

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